1-dibutoxyphosphoryloctacosane

C36H75O3P — CID 141204672

IUPAC1-dibutoxyphosphoryloctacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(OCCCC)OCCCC
InChIInChI=1S/C36H75O3P/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-40(37,38-34-8-5-2)39-35-9-6-3/h4-36H2,1-3H3
InChIKeyLKSYRXYRFAGEPH-UHFFFAOYSA-N
MW586.97 g/mol
LogP13.98
Rot. Bonds35

About 1-dibutoxyphosphoryloctacosane

1-dibutoxyphosphoryloctacosane (PubChem CID 141204672) has the molecular formula C36H75O3P and a molecular weight of 586.97 g/mol. Its IUPAC name is 1-dibutoxyphosphoryloctacosane.

Molecular Properties

Compound Name1-dibutoxyphosphoryloctacosane
PubChem CID141204672
Molecular FormulaC36H75O3P
Molecular Weight586.97 g/mol
Exact Mass586.55
IUPAC Name1-dibutoxyphosphoryloctacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(OCCCC)OCCCC
InChIInChI=1S/C36H75O3P/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-40(37,38-34-8-5-2)39-35-9-6-3/h4-36H2,1-3H3
InChIKeyLKSYRXYRFAGEPH-UHFFFAOYSA-N
XLogP13.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.97
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748
1-dihexoxyphosphoryltetradecane
CID 151638840
1-diheptoxyphosphoryloctadecane
CID 153322672
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
7-[butoxy(propoxy)phosphoryl]heptylphosphane
CID 170308763
1-[decyl(methoxy)phosphoryl]oxydecane
CID 174626328
1-diethoxyphosphorylundecane
CID 57360026
1-diethoxyphosphoryldecane
CID 2773697

Frequently Asked Questions

What is the IUPAC name of 1-dibutoxyphosphoryloctacosane?
The IUPAC name of 1-dibutoxyphosphoryloctacosane (CID 141204672) is 1-dibutoxyphosphoryloctacosane.
What is the SMILES notation for 1-dibutoxyphosphoryloctacosane?
The canonical SMILES for 1-dibutoxyphosphoryloctacosane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(OCCCC)OCCCC.
What is the InChIKey of 1-dibutoxyphosphoryloctacosane?
The InChIKey is LKSYRXYRFAGEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75O3P/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-40(37,38-34-8-5-2)39-35-9-6-3/h4-36H2,1-3H3.
What are the key properties of 1-dibutoxyphosphoryloctacosane?
1-dibutoxyphosphoryloctacosane has a molecular weight of 586.97 g/mol, XLogP of 13.98, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutoxyphosphoryloctacosane is sourced from PubChem (CID 141204672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).